N-[(1R,2R)-2-amino-1,2-diphenylethyl]methanesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium(1+);chloride

C25H32ClN2O2RuS — CID 71744443

IUPACN-[(1R,2R)-2-amino-1,2-diphenylethyl]methanesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium(1+);chloride
SMILESCS(=O)(=O)N[C@H](c1ccccc1)[C@H](N)c1ccccc1.Cc1ccc(C(C)C)cc1.[Cl-].[Ru+]
InChIInChI=1S/C15H18N2O2S.C10H14.ClH.Ru/c1-20(18,19)17-15(13-10-6-3-7-11-13)14(16)12-8-4-2-5-9-12;1-8(2)10-6-4-9(3)5-7-10;;/h2-11,14-15,17H,16H2,1H3;4-8H,1-3H3;1H;/q;;;+1/p-1/t14-,15-;;;/m1.../s1
InChIKeyVHYNWLARPUIITE-OLVQSPPGSA-M
MW561.13 g/mol
LogP2.10
Rot. Bonds6

About N-[(1R,2R)-2-amino-1,2-diphenylethyl]methanesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium(1+);chloride

N-[(1R,2R)-2-amino-1,2-diphenylethyl]methanesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium(1+);chloride (PubChem CID 71744443) has the molecular formula C25H32ClN2O2RuS and a molecular weight of 561.13 g/mol. Its IUPAC name is N-[(1R,2R)-2-amino-1,2-diphenylethyl]methanesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium(1+);chloride.

Molecular Properties

Compound NameN-[(1R,2R)-2-amino-1,2-diphenylethyl]methanesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium(1+);chloride
PubChem CID71744443
Molecular FormulaC25H32ClN2O2RuS
Molecular Weight561.13 g/mol
Exact Mass561.09
IUPAC NameN-[(1R,2R)-2-amino-1,2-diphenylethyl]methanesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium(1+);chloride
SMILESCS(=O)(=O)N[C@H](c1ccccc1)[C@H](N)c1ccccc1.Cc1ccc(C(C)C)cc1.[Cl-].[Ru+]
InChIInChI=1S/C15H18N2O2S.C10H14.ClH.Ru/c1-20(18,19)17-15(13-10-6-3-7-11-13)14(16)12-8-4-2-5-9-12;1-8(2)10-6-4-9(3)5-7-10;;/h2-11,14-15,17H,16H2,1H3;4-8H,1-3H3;1H;/q;;;+1/p-1/t14-,15-;;;/m1.../s1
InChIKeyVHYNWLARPUIITE-OLVQSPPGSA-M
XLogP2.10
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.13
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S,2S)-2-amino-1,2-diphenylethyl]methanesulfonamide;ruthenium(1+);1,3,5-trimethylbenzene;chloride
CID 71744476
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-2,4,6-trimethylbenzenesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium
CID 87738223
N-[(1R,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;hydrochloride
CID 45357622
N-(2-amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide;hydrochloride
CID 75110683
N-[(1R,2R)-2-amino-1,2-diphenylethyl]-1-(4-methylphenyl)-1-oxomethanesulfonamide
CID 87616678
N-(2-amino-1,2-diphenylethyl)-3,5-dimethylbenzenesulfonamide
CID 23020097
N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 90254730
(2-amino-1,2-diphenylethyl)-(2,3,4,5,6-pentafluorophenyl)sulfonylazanide;1-methyl-4-propan-2-ylbenzene;ruthenium(2+);chloride
CID 78076214
N-[(1S,2S)-2-amino-1,2-diphenylethyl]-4-methylbenzenesulfonamide;ruthenium;1,2,4-trimethylbenzene
CID 87738229
N-(2-amino-1,2-diphenylethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 23070407
cumene;ethane;methane;1-methyl-4-propan-2-ylbenzene
CID 159265894
4-amino-N-[(1S,2S)-2-amino-1,2-diphenylethyl]benzenesulfonamide
CID 89035973

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-amino-1,2-diphenylethyl]methanesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium(1+);chloride?
The IUPAC name of N-[(1R,2R)-2-amino-1,2-diphenylethyl]methanesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium(1+);chloride (CID 71744443) is N-[(1R,2R)-2-amino-1,2-diphenylethyl]methanesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium(1+);chloride.
What is the SMILES notation for N-[(1R,2R)-2-amino-1,2-diphenylethyl]methanesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium(1+);chloride?
The canonical SMILES for N-[(1R,2R)-2-amino-1,2-diphenylethyl]methanesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium(1+);chloride is CS(=O)(=O)N[C@H](c1ccccc1)[C@H](N)c1ccccc1.Cc1ccc(C(C)C)cc1.[Cl-].[Ru+].
What is the InChIKey of N-[(1R,2R)-2-amino-1,2-diphenylethyl]methanesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium(1+);chloride?
The InChIKey is VHYNWLARPUIITE-OLVQSPPGSA-M. The full InChI is InChI=1S/C15H18N2O2S.C10H14.ClH.Ru/c1-20(18,19)17-15(13-10-6-3-7-11-13)14(16)12-8-4-2-5-9-12;1-8(2)10-6-4-9(3)5-7-10;;/h2-11,14-15,17H,16H2,1H3;4-8H,1-3H3;1H;/q;;;+1/p-1/t14-,15-;;;/m1.../s1.
What are the key properties of N-[(1R,2R)-2-amino-1,2-diphenylethyl]methanesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium(1+);chloride?
N-[(1R,2R)-2-amino-1,2-diphenylethyl]methanesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium(1+);chloride has a molecular weight of 561.13 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-amino-1,2-diphenylethyl]methanesulfonamide;1-methyl-4-propan-2-ylbenzene;ruthenium(1+);chloride is sourced from PubChem (CID 71744443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).